naa a22 4500 510738273 CHVBK 20180411083018.0 cr unu---uuuuu 180411e20130301xx s 000 0 eng 10.1007/s12127-013-0122-8 doi (NATIONALLICENCE)springer-10.1007/s12127-013-0122-8 Structural studies of metal ligand complexes by ion mobility-mass spectrometry [Elektronische Daten] [Victoria Wright, Fernando Castro-Gómez, Ewa Jurneczko, James Reynolds, Andrew Poulton, Steven Christie, Perdita Barran, Carles Bo, Colin Creaser] Collision cross sections (CCS) have been measured for three salen ligands, and their complexes with copper and zinc using travelling-wave ion mobility-mass spectrometry (TWIMS) and drift tube ion mobility-mass spectrometry (DTIMS), allowing a comparative size evaluation of the ligands and complexes. CCS measurements using TWIMS were determined using peptide and TAAH calibration standards. TWIMS measurements gave significantly larger CCS than DTIMS in helium, by 9% for TAAH standards and 3% for peptide standards, indicating that the choice of calibration standards is important in ensuring the accuracy of TWIMS-derived CCS measurements. Repeatability data for TWIMS was obtained for inter- and intra-day studies with mean RSDs of 1.1% and 0.7%, respectively. The CCS data obtained from IM-MS measurements are compared to CCS values obtained via the projection approximation, the exact hard spheres method and the trajectory method from X-ray coordinates and modelled structures using density functional theory (DFT) based methods. Springer-Verlag Berlin Heidelberg, 2013 Ion mobility-mass spectrometry nationallicence Collision cross sections nationallicence Triwave nationallicence Organometallic complexes nationallicence Modelling nationallicence Drift tube ion mobility spectrometry nationallicence Wright Victoria Centre for Analytical Science, Department of Chemistry, Loughborough University, LE11 3TU, Loughborough, Leicestershire, UK aut Castro-Gómez Fernando Institute of Chemical Research of Catalonia (ICIQ), Tarragona, Spain aut Jurneczko Ewa School of Chemistry, University of Edinburgh, Joseph Black Building, The King's Buildings, West Mains Road, EH9 3JJ, Edinburgh, UK aut Reynolds James Centre for Analytical Science, Department of Chemistry, Loughborough University, LE11 3TU, Loughborough, Leicestershire, UK aut Poulton Andrew Pharmaceutical Development, AstraZeneca, SK10 2NA, Macclesfield, Cheshire, UK aut Christie Steven Centre for Analytical Science, Department of Chemistry, Loughborough University, LE11 3TU, Loughborough, Leicestershire, UK aut Barran Perdita School of Chemistry, University of Edinburgh, Joseph Black Building, The King's Buildings, West Mains Road, EH9 3JJ, Edinburgh, UK aut Bo Carles Institute of Chemical Research of Catalonia (ICIQ), Tarragona, Spain aut Creaser Colin Centre for Analytical Science, Department of Chemistry, Loughborough University, LE11 3TU, Loughborough, Leicestershire, UK aut International Journal for Ion Mobility Spectrometry Springer-Verlag 16/1(2013-03-01), 61-67 1435-6163 16:1<61 2013 16 12127 https://doi.org/10.1007/s12127-013-0122-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12127-013-0122-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wright Victoria Centre for Analytical Science, Department of Chemistry, Loughborough University, LE11 3TU, Loughborough, Leicestershire, UK aut NATIONALLICENCE 700 1- Castro-Gómez Fernando Institute of Chemical Research of Catalonia (ICIQ), Tarragona, Spain aut NATIONALLICENCE 700 1- Jurneczko Ewa School of Chemistry, University of Edinburgh, Joseph Black Building, The King's Buildings, West Mains Road, EH9 3JJ, Edinburgh, UK aut NATIONALLICENCE 700 1- Reynolds James Centre for Analytical Science, Department of Chemistry, Loughborough University, LE11 3TU, Loughborough, Leicestershire, UK aut NATIONALLICENCE 700 1- Poulton Andrew Pharmaceutical Development, AstraZeneca, SK10 2NA, Macclesfield, Cheshire, UK aut NATIONALLICENCE 700 1- Christie Steven Centre for Analytical Science, Department of Chemistry, Loughborough University, LE11 3TU, Loughborough, Leicestershire, UK aut NATIONALLICENCE 700 1- Barran Perdita School of Chemistry, University of Edinburgh, Joseph Black Building, The King's Buildings, West Mains Road, EH9 3JJ, Edinburgh, UK aut NATIONALLICENCE 700 1- Bo Carles Institute of Chemical Research of Catalonia (ICIQ), Tarragona, Spain aut NATIONALLICENCE 700 1- Creaser Colin Centre for Analytical Science, Department of Chemistry, Loughborough University, LE11 3TU, Loughborough, Leicestershire, UK aut NATIONALLICENCE 773 0- International Journal for Ion Mobility Spectrometry Springer-Verlag 16/1(2013-03-01), 61-67 1435-6163 16:1<61 2013 16 12127 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer